1,4-diphenylbutan-2-one

C16H16O — CID 562082

IUPAC1,4-diphenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H16O/c17-16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyPFJFIFJKDPIALO-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.43
Rot. Bonds5

About 1,4-diphenylbutan-2-one

1,4-diphenylbutan-2-one (PubChem CID 562082) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,4-diphenylbutan-2-one.

Molecular Properties

Compound Name1,4-diphenylbutan-2-one
PubChem CID562082
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name1,4-diphenylbutan-2-one
SMILESO=C(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H16O/c17-16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyPFJFIFJKDPIALO-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-diphenylbutan-2-one?
The IUPAC name of 1,4-diphenylbutan-2-one (CID 562082) is 1,4-diphenylbutan-2-one.
What is the SMILES notation for 1,4-diphenylbutan-2-one?
The canonical SMILES for 1,4-diphenylbutan-2-one is O=C(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,4-diphenylbutan-2-one?
The InChIKey is PFJFIFJKDPIALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c17-16(13-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10H,11-13H2.
What are the key properties of 1,4-diphenylbutan-2-one?
1,4-diphenylbutan-2-one has a molecular weight of 224.30 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenylbutan-2-one is sourced from PubChem (CID 562082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).